BioLiP

PDB

BioLiP

PDB CCD ID:

XPZ

Number of entries in BioLiP:

Chemical formula:

C25 H41 N O3

InChI:

InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1

InChIKey:

BAHIJPSQSKWCJX-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O

Name:

(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid

ChEMBL:

CHEMBL4226845

ZINC:

ZINC000028538015

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).